4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole; methanesulfonic acid

• ChemBase ID: 169584
• Molecular Formular: C24H31N7O6S3
• Molecular Mass: 609.74124
• Monoisotopic Mass: 609.14979475
• SMILES: n1c(nc2c(c1N1CCOCC1)sc(c2)CN1CCN(CC1)S(=O)(=O)C)c1c2c(ccc1)[nH]nc2.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1.CS(=O)(=O)O
• InChI: InChI=1S/C23H27N7O3S2.CH4O3S/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19;1-5(2,3)4/h2-4,13-14H,5-12,15H2,1H3,(H,24,27);1H3,(H,2,3,4)
• InChIKey: OZRVQTBMLHRDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole; methanesulfonic acid
• IUPAC Traditional name: 4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole; methanesulfonic acid
• Synonyms: 2-(1H-Indazol-4-yl)-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-(4-morpholinyl)thieno[3,2-d]pyrimidine Methanesulfonate; GDC-0941 Bimesylate

Database IDs

• CAS Number: 957054-33-0
• PubChem SID: 162263716
• PubChem CID: 23650072

CALCULATED PROPERTIES

• Acid pKa: 13.191971
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.62995
• LogD (pH = 7.4): 2.4275908
• Log P: 2.4578528
• Molar Refractivity: 147.1823 cm^3
• Polarizability: 54.92992 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >280°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G300000

Potent inhibitor of Phosphatidylinositol 3-kinase (PI3K)